4-Amino-2,6-dichloropyrimidine-5-carbaldehyde - ≥97% , CAS No.5971-68-6

CAS: 5971-68-6 Cat. No.: A1049078 Molecular Weight: 192 PubChem CID: 45790851

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(=O)C1=C(N=C(N=C1Cl)Cl)N
• IUPAC Name: 4-amino-2,6-dichloropyrimidine-5-carbaldehyde
• InChIKey: QVVGPFNVCJXVBI-UHFFFAOYSA-N
• INCHI: 1S/C5H3Cl2N3O/c6-3-2(1-11)4(8)10-5(7)9-3/h1H,(H2,8,9,10)
• Isomeric SMILES: C(=O)C1=C(N=C(N=C1Cl)Cl)N
• PubChem CID: 45790851
• Molecular Weight: 192

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminopyrimidines and derivatives
• Alternative Parents: Aryl-aldehydes 2-halopyrimidines Imidolactams Aryl chlorides Vinylogous halides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aminopyrimidine - 2-halopyrimidine - Halopyrimidine - Aryl-aldehyde - Aryl chloride - Aryl halide - Imidolactam - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Azacycle - Primary amine - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Aldehyde - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminopyrimidines and derivatives. These are organic compounds containing an amino group attached to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 192.000 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 190.965 Da
• Monoisotopic Mass: 190.965 Da
• Topological Polar Surface Area: 68.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 157.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1